2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C22H12ClF3N6O4 — CID 166847585

About 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 166847585) has the molecular formula C22H12ClF3N6O4 and a molecular weight of 516.82 g/mol. Its IUPAC name is 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 166847585
• Molecular Formula: C22H12ClF3N6O4
• Molecular Weight: 516.82 g/mol
• Exact Mass: 516.06
• IUPAC Name: 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: N#Cc1nn(-c2cc(Cl)c(Oc3cc(Cc4ccccc4)c(=O)[nH]n3)c(C(F)(F)F)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H12ClF3N6O4/c23-15-9-13(32-21(35)28-20(34)16(10-27)31-32)8-14(22(24,25)26)18(15)36-17-7-12(19(33)30-29-17)6-11-4-2-1-3-5-11/h1-5,7-9H,6H2,(H,30,33)(H,28,34,35)
• InChIKey: JGGULRLUYAUICV-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 146.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.82
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 166847585) is 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3cc(Cc4ccccc4)c(=O)[nH]n3)c(C(F)(F)F)c2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is JGGULRLUYAUICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N6O4/c23-15-9-13(32-21(35)28-20(34)16(10-27)31-32)8-14(22(24,25)26)18(15)36-17-7-12(19(33)30-29-17)6-11-4-2-1-3-5-11/h1-5,7-9H,6H2,(H,30,33)(H,28,34,35).

What are the key properties of 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 516.82 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-benzyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-chloro-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 166847585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).